KPr3(TeI3)2
Alexandria ALEXAlex-ID: agm071557728 · Space group: P4_332 (#212)
Basic Information
Formula
KPr3(TeI3)2
Alex-ID
agm071557728
Elements
4
Sites
48
Space group
P4_332 (#212)
Crystal system
cubic
Volume
2,463.92
ų
Cell a
13.5065
Å
Cell b
13.5065
Å
Cell c
13.5065
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
KPr3(TeI3)2
K
4.00 · 8.3%
Pr
12.00 · 25.0%
Te
8.00 · 16.7%
I
24.00 · 50.0%
Energy & Stability
Energy above hull
0.0258
eV/atom
Formation energy
-1.4257
eV/atom
Corrected total energy
-192.5837
eV
Raw total energy
-192.5837
eV
Electronic Structure
Indirect band gap
2.2723
eV
Direct band gap
2.3012
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0001
μB
Additional Information
Prototype ID
AB2C3D6_632_spg212
Decomposition
K2PrI5 Pr2Te3 PrI3
Computed at
2024-09-10 06:30:52.372320
Citation
Alexandria website
https://alexandria.icams.rub.de/
Attribution
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071557728).
Reference
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
BibTeX
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}3D Crystal Structure Rendering
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm071557728
data_agm071557728
_cell_length_a 13.50648
_cell_length_b 13.50648
_cell_length_c 13.50648
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2463.92001
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K1 K 0.12500 0.12500 0.12500 1.00000
K2 K 0.37500 0.87500 0.62500 1.00000
K3 K 0.87500 0.62500 0.37500 1.00000
K4 K 0.62500 0.37500 0.87500 1.00000
Pr1 Pr 0.12500 0.59667 0.65333 1.00000
Pr2 Pr 0.37500 0.40333 0.15333 1.00000
Pr3 Pr 0.87500 0.09667 0.84667 1.00000
Pr4 Pr 0.62500 0.90333 0.34667 1.00000
Pr5 Pr 0.65333 0.12500 0.59667 1.00000
Pr6 Pr 0.15333 0.37500 0.40333 1.00000
Pr7 Pr 0.84667 0.87500 0.09667 1.00000
Pr8 Pr 0.34667 0.62500 0.90333 1.00000
Pr9 Pr 0.59667 0.65333 0.12500 1.00000
Pr10 Pr 0.40333 0.15333 0.37500 1.00000
Pr11 Pr 0.09667 0.84667 0.87500 1.00000
Pr12 Pr 0.90333 0.34667 0.62500 1.00000
Te1 Te 0.38274 0.38274 0.38274 1.00000
Te2 Te 0.11726 0.61726 0.88274 1.00000
Te3 Te 0.61726 0.88274 0.11726 1.00000
Te4 Te 0.88274 0.11726 0.61726 1.00000
Te5 Te 0.63274 0.13274 0.36726 1.00000
Te6 Te 0.86726 0.86726 0.86726 1.00000
Te7 Te 0.13274 0.36726 0.63274 1.00000
Te8 Te 0.36726 0.63274 0.13274 1.00000
I1 I 0.63823 0.11038 0.83667 1.00000
I2 I 0.86177 0.88962 0.33667 1.00000
I3 I 0.36177 0.61038 0.66333 1.00000
I4 I 0.13823 0.38962 0.16333 1.00000
I5 I 0.83667 0.63823 0.11038 1.00000
I6 I 0.33667 0.86177 0.88962 1.00000
I7 I 0.66333 0.36177 0.61038 1.00000
I8 I 0.16333 0.13823 0.38962 1.00000
I9 I 0.11038 0.83667 0.63823 1.00000
I10 I 0.88962 0.33667 0.86177 1.00000
I11 I 0.61038 0.66333 0.36177 1.00000
I12 I 0.38962 0.16333 0.13823 1.00000
I13 I 0.36038 0.38823 0.91333 1.00000
I14 I 0.13962 0.61177 0.41333 1.00000
I15 I 0.86038 0.11177 0.08667 1.00000
I16 I 0.63962 0.88823 0.58667 1.00000
I17 I 0.88823 0.58667 0.63962 1.00000
I18 I 0.11177 0.08667 0.86038 1.00000
I19 I 0.61177 0.41333 0.13962 1.00000
I20 I 0.38823 0.91333 0.36038 1.00000
I21 I 0.08667 0.86038 0.11177 1.00000
I22 I 0.58667 0.63962 0.88823 1.00000
I23 I 0.91333 0.36038 0.38823 1.00000
I24 I 0.41333 0.13962 0.61177 1.00000
